Reactor as JChem for Excel Functions

Reactor is a virtual reaction processing tool, which transforms starting compounds to products according to a given chemical reaction definition. The reaction scheme defines the way that the reactants are converted to products, and additional rules can encode the related knowledge to produce synthetically feasible molecules.

Atoms having changing bonds are marked by map numbers on both sides of the reaction arrow. The corresponding atoms on the two sides of the reaction arrow are identified by the same map number, but the atom maps cannot be duplicated on one side.

When a map number appears only on one side of the reaction scheme, it marks an orphan atom. An orphan atom on the reactant side is removed, an orphan atom on the product side is added during the reaction.

JCReactProductStructure

Displays the resulting product structure, based on the input parameters. For more information regarding the parameters, see the table below.

Parameter Name

Type

Description

Reaction

Structure, Text

The generic reaction.

Reactant1

Structure, Text

The first reactant.

Reactant2

Structure, Text

Optional. The second reactant.

Product Number

Numeric

Optional. If there are multiple products in the reaction, displays the product for the specified number. If not specified, the first product is displayed.

ProductListNumber

Numeric

Optional. If there are multiple product lists (product possibilities), it displays the product list for the specified number. If not specified, the first product list is displayed.

Reactivity

Text

Boolean expressions describing natural conditions—these conditions must be satisfied, otherwise, the reaction does not take place.

Selectivity

Text

Real-valued chemical expressions that order products according to their occurrence. Selectivity tolerance determines the acceptance selectivity interval. Products are returned by Reactor only if the difference between their computed selectivity and the maximum selectivity value is within the specified tolerance. The default tolerance is 0.0001 which essentially means that only the maximum selectivity value is accepted.

Multiple selectivity rules can be specified by separating the rules with a semicolon (;) character without any additional punctuation marks, for example:

charge(ratom(2), 'sigma') ; charge(ratom(1), 'sigma')

For more information regarding the reaction rules, see Reaction Rules.

Reactant3

Structure, Text

Optional. The third reactant.

Reactant4

Structure, Text

Optional. The fourth reactant.

When defining JChem function arguments use single quotes instead of double quotes as double quotes can cause conflict with Excel formulas.

For example:

charge(ratom(2), 'sigma')

JCReactReactionStructure

For more information regarding the parameters, see the table below.

Parameter Name

Type

Description

Reaction

Structure, Text

The generic reaction.

Reactant1

Structure, Text

The first reactant.

Reactant2

Structure, Text

Optional. The second reactant.

Reactivity

Text

Boolean expressions describing natural conditions—these conditions must be satisfied, otherwise, the reaction does not take place.

Selectivity

Text

Real-valued chemical expressions that order products according to their occurrence. Selectivity tolerance determines the acceptance selectivity interval. Products are returned by Reactor only if the difference between their computed selectivity and the maximum selectivity value is within the specified tolerance. The default tolerance is 0.0001 which essentially means that only the maximum selectivity value is accepted.

Multiple selectivity rules can be specified by separating the rules with a semicolon (;) character without any additional punctuation marks, for example:

charge(ratom(2), 'sigma') ; charge(ratom(1), 'sigma')

For more information regarding the reaction rules, see Reaction Rules.

Reactant3

Structure, Text

Optional. The third reactant.

Reactant4

Structure, Text

Optional. The fourth reactant.

When defining JChem function arguments use single quotes instead of double quotes as double quotes can cause conflict with Excel formulas.

For example:

charge(ratom(2), 'sigma')

For reactor examples, see Reactor Examples.

For reaction rules, see Reaction Rules.